N-propyl-4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase ID: 818891
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(NC(Cn1ncnc1)C)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NC(Cn1ncnc1)C
• InChI: InChI=1S/C15H21N5O3S/c1-3-8-17-15(21)13-4-6-14(7-5-13)24(22,23)19-12(2)9-20-11-16-10-18-20/h4-7,10-12,19H,3,8-9H2,1-2H3,(H,17,21)
• InChIKey: SNWMIIANXDXUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-propyl-4-{[1-(1,2,4-triazol-1-yl)propan-2-yl]sulfamoyl}benzamide
• Synonyms: 4-({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}sulfonyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7159818
• LogD (pH = 7.4): 0.7149744
• Log P: 0.7162357
• Molar Refractivity: 102.9456 cm^3
• Polarizability: 35.074814 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.37
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7